precursor

Showing entry for Coumaroyl tartaric acid (p-)

Identification

PhytoHub ID
PHUB000596
Name
Coumaroyl tartaric acid (p-)
Systematic Name
Not Available
Synonyms
  • coutaric acid
CAS Number
Not Available
Average Mass
296.231
Monoisotopic Mass
296.053217346
Chemical Formula
C13H12O8
IUPAC Name
2-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
InChI Key
INYJZRKTYXTZHP-ZZXKWVIFSA-N
InChI Identifier
InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3+
SMILES
[H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OC(C(O)C(O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.63e-01 g/l
LogS (ALOGPS)
-2.54
LogP (ALOGPS)
1.49
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
7
Polar Surface Area
141.35999999999999
Refractivity
67.76200000000001
Polarizability
27.2687344984935
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.345612995541209
pKa (strongest acidic)
3.151380429466035
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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